ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C18H32N2O4 — CID 89283222

IUPACethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC=O)[C@@H](C)CC
InChIInChI=1S/C18H32N2O4/c1-8-13(5)16(19-11-21)17(22)20(7)15(12(3)4)10-14(6)18(23)24-9-2/h10-13,15-16H,8-9H2,1-7H3,(H,19,21)/b14-10+/t13-,15?,16?/m0/s1
InChIKeyFJGGYAPTTXRZFC-WEYJVJHUSA-N
MW340.46 g/mol
LogP2.14
Rot. Bonds10

About ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 89283222) has the molecular formula C18H32N2O4 and a molecular weight of 340.46 g/mol. Its IUPAC name is ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID89283222
Molecular FormulaC18H32N2O4
Molecular Weight340.46 g/mol
Exact Mass340.24
IUPAC Nameethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC=O)[C@@H](C)CC
InChIInChI=1S/C18H32N2O4/c1-8-13(5)16(19-11-21)17(22)20(7)15(12(3)4)10-14(6)18(23)24-9-2/h10-13,15-16H,8-9H2,1-7H3,(H,19,21)/b14-10+/t13-,15?,16?/m0/s1
InChIKeyFJGGYAPTTXRZFC-WEYJVJHUSA-N
XLogP2.14
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142813439
ethyl (E,4S)-4-[(2-amino-3-methylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 58650531
ethyl (E,4S)-4-[[(2S,3S)-2-(2,2-diethylhexanoylamino)-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 148563130
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981
ethyl (E)-4-(dimethylamino)-2,5-dimethylhex-2-enoate
CID 88573956
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[[(2R)-1-propan-2-ylpiperidine-2-carbonyl]amino]pentanoyl]amino]hex-2-enoate
CID 91305002
ethyl (4S)-2,5-dimethyl-4-[methyl-[(2R,3R)-3-methyl-2-[(1-propan-2-ylpiperidine-2-carbonyl)amino]pentanoyl]amino]hex-2-enoate
CID 91397151
ethyl (E,4S)-4-[[(E,2S,5R)-5-ethyl-6,6-dimethyl-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 161295777
CID 123724512
CID 123724512
ethyl (E,4S)-4-[[(E,2R,5R)-6,6-dimethyl-5-(methylamino)-2-propan-2-ylhept-3-enoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650324
ethyl (E,4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58649836

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 89283222) is ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCOC(=O)/C(C)=C/C(C(C)C)N(C)C(=O)C(NC=O)[C@@H](C)CC.
What is the InChIKey of ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is FJGGYAPTTXRZFC-WEYJVJHUSA-N. The full InChI is InChI=1S/C18H32N2O4/c1-8-13(5)16(19-11-21)17(22)20(7)15(12(3)4)10-14(6)18(23)24-9-2/h10-13,15-16H,8-9H2,1-7H3,(H,19,21)/b14-10+/t13-,15?,16?/m0/s1.
What are the key properties of ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 340.46 g/mol, XLogP of 2.14, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[(3S)-2-formamido-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 89283222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).